Gaussian 09 GINC-KIMIK2025 CBGUSER 000036791 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:12,13,16,14,10,15,5,6,9,7,4,11,8,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:35OONCCCC3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s1s7;s3;s7;s2s8;s9;s9;s10;s11s14;s2;s4;s5;s5;s6;s6;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19324.inp" -scrdir="/scratch/" chk=000036791.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 16 4 8 11 16 6 9 22 5 6 17 7 18 19 20 21 8 10 11 12 13 23 14 24 15 25 26 27 28 29 30 15 31 32 33 34 35 1.4522 1.3713 1.3561 1.429 1.4481 1.4597 1.0197 1.5365 1.5199 1.0999 1.4797 1.0937 1.0953 1.0975 1.0955 1.3863 1.3827 1.3813 1.5261 1.5254 1.0975 1.3974 1.0845 1.3959 1.0964 1.096 1.0945 1.0957 1.0954 1.0959 1.4048 1.0868 1.0853 1.0951 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 11 6 6 9 1 1 1 5 5 6 4 4 4 7 7 18 3 3 3 4 4 20 5 5 8 1 1 7 3 3 3 12 12 13 7 7 14 2 2 8 9 9 9 25 25 26 9 9 9 28 28 29 10 10 15 11 11 14 2 2 2 33 33 34 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 16 9 22 22 5 6 17 6 17 17 7 18 19 18 19 19 4 20 21 20 21 21 8 10 10 7 11 11 12 13 23 13 23 23 14 24 24 8 15 15 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 14 32 32 33 34 35 34 35 35 103.9646 117.2517 111.2612 109.9423 109.8254 108.7828 108.9138 106.5995 112.5664 109.9042 109.8844 99.1521 111.7453 112.6948 113.2293 109.7023 109.9696 110.3738 111.1443 112.7889 109.0592 106.8045 106.4695 109.4881 129.5778 120.8605 113.4673 124.5404 121.9843 110.2823 109.4411 109.7582 111.0525 108.7969 107.4576 118.1735 121.2395 120.5858 121.5243 120.7245 117.7508 110.2514 111.8494 112.4912 107.1526 106.0426 108.7534 111.0957 110.7391 111.4778 107.519 108.0003 107.8471 120.6407 119.7009 119.6566 120.5852 123.404 116.0106 111.4268 111.4351 107.2085 112.18 107.1354 107.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 8 8 4 4 16 16 11 11 11 9 9 9 22 22 22 6 6 6 22 22 22 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 18 18 19 19 5 5 10 10 5 5 8 8 1 1 7 7 3 3 3 13 13 13 23 23 23 3 3 3 12 12 12 23 23 23 7 7 24 24 2 2 8 8 10 10 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 4 4 4 8 8 11 11 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 17 7 11 8 15 33 34 35 4 20 21 4 20 21 12 13 23 12 13 23 7 18 19 7 18 19 7 18 19 3 20 21 3 20 21 3 20 21 8 10 8 10 8 10 1 11 1 11 14 24 14 24 2 15 2 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 14 32 14 32 11 32 11 32 21.7681 144.7931 -96.6968 -12.4595 168.5535 179.9967 -0.2412 63.2449 -62.8946 -179.8264 179.5739 -59.2872 60.1978 -58.5342 62.6047 -177.9103 -59.0744 178.4755 60.7767 178.9659 56.5158 -61.183 -22.0544 -141.6823 93.891 -142.8581 97.514 -26.9127 94.3088 -25.3191 -149.7457 -179.668 57.9601 -56.7271 -58.9394 178.6888 64.0015 63.9047 -58.4671 -173.1544 14.4401 -168.7163 132.9632 -50.1932 -103.7755 73.0681 -2.0046 177.0117 -179.1707 -0.1545 -177.0132 2.5949 -0.4799 179.1281 -0.6965 179.5346 -179.601 0.6301 -167.9534 -48.835 73.9105 -46.4556 72.6629 -164.5917 71.6164 -169.2652 -46.5197 -59.0677 -178.4789 61.4449 178.9433 59.532 -60.5442 60.063 -59.3483 -179.4245 0.6261 -179.853 -178.9846 0.5363 179.756 -0.0666 -0.4731 179.7043 -0.1505 179.6847 -179.6717 0.1635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 199 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8009 LenP2D= 26001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.89D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00200 0.00214 0.00397 0.00522 0.00698 0.01319 0.01674 0.01785 0.02065 0.02096 0.02110 0.02182 0.02234 0.02240 0.02245 0.02259 0.02349 0.03753 0.04320 0.04515 0.04653 0.04883 0.04950 0.05528 0.05573 0.05640 0.05656 0.05711 0.05797 0.06123 0.07963 0.08106 0.09053 0.09212 0.10063 0.10697 0.12043 0.12830 0.14438 0.15293 0.15827 0.15973 0.15996 0.16001 0.16005 0.16033 0.16046 0.16073 0.16102 0.16180 0.16336 0.17085 0.18087 0.20600 0.21620 0.22125 0.23381 0.23492 0.24157 0.24513 0.25125 0.27776 0.28579 0.29337 0.30136 0.30741 0.31267 0.33757 0.33959 0.34030 0.34091 0.34094 0.34148 0.34177 0.34201 0.34211 0.34226 0.34251 0.34279 0.34394 0.34481 0.34660 0.35134 0.35326 0.35438 0.35969 0.38146 0.39160 0.40660 0.41504 0.43693 0.44444 0.45558 0.47705 0.47878 0.48048 0.51525 0.55059 RFO step: Lambda=-2.25747883D-08. 1 2 0.00109460 0.00000070 0.00000115 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.86098 2.65924 2.64960 2.76569 2.79416 2.81791 1.94858 2.94112 2.91294 2.08753 2.87929 2.09083 2.08574 2.10798 2.08898 2.66293 2.66222 2.67487 2.91879 2.91429 2.11629 2.67404 2.06923 2.68247 2.08924 2.08814 2.08761 2.09270 2.08666 2.08897 2.67843 2.06995 2.06810 2.09366 2.09386 2.07849 1.84903 2.04019 2.02918 1.93112 1.92355 1.85701 1.87303 1.84184 1.97860 1.97374 1.92983 1.79304 1.94852 1.91439 1.93459 1.99347 1.88030 1.91920 1.98645 1.90382 1.89368 1.88908 1.86880 1.88976 2.29011 2.10269 1.98491 2.16999 2.12823 1.93285 1.89194 1.93335 1.93297 1.88465 1.88784 2.06623 2.11025 2.10670 2.04077 2.19298 2.04943 1.92565 1.91677 1.95624 1.89981 1.87656 1.88735 1.94360 1.93295 1.92034 1.88107 1.88991 1.89451 2.11230 2.09316 2.07772 2.10747 2.09578 2.07992 1.94436 1.94485 1.83313 1.91039 1.91509 1.91465 -0.28173 1.84154 -2.38309 0.16244 -2.99079 -3.13089 0.01297 1.06173 -1.07740 3.13389 2.99672 -1.15787 0.92763 -1.07516 1.05344 3.13893 -1.26496 2.89439 0.82568 2.80316 0.67932 -1.38939 0.28971 -1.78416 2.41616 -1.76487 2.44444 0.36157 2.30371 0.22984 -1.85303 3.04638 0.86354 -1.15866 -1.19157 2.90878 0.88658 1.04592 -1.13692 3.12406 -0.19948 2.98091 1.88412 -1.21867 -2.27131 0.90909 0.02915 -3.10112 3.13688 0.00661 3.09671 -0.04218 -0.00213 -3.14102 0.00908 -3.13460 3.13811 -0.00556 -3.12512 -1.03090 1.06739 -1.02557 1.06865 -3.11625 1.03847 3.13269 -1.05221 -1.05414 3.13609 1.04153 3.10528 1.01232 -1.08224 1.04318 -1.04977 3.13885 -0.00309 3.13896 3.13580 -0.00534 3.13957 0.00311 0.00026 -3.13620 0.00405 3.14056 -3.13799 -0.00148 0.00004 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00008 0.00004 0.00006 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00011 0.00007 0.00010 0.00007 -0.00005 -0.00016 0.00007 0.00011 -0.00007 0.00008 0.00008 0.00001 0.00018 -0.00008 -0.00025 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00010 0.00002 0.00007 -0.00003 -0.00004 -0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00096 0.00106 0.00088 -0.00050 -0.00050 0.00013 0.00008 -0.00007 -0.00007 -0.00007 -0.00098 -0.00097 -0.00099 -0.00069 -0.00068 -0.00070 0.00014 0.00016 0.00012 -0.00013 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0.00008 0.00010 0.00006 0.00006 0.00007 0.00003 0.00005 0.00006 0.00003 -0.00006 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00005 -0.00006 0.00029 -0.00014 0.00008 0.00008 -0.00004 -0.00010 -0.00004 -0.00004 -0.00003 -0.00002 -0.00007 -0.00002 0.00005 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00013 0.00011 0.00008 0.00005 -0.00008 -0.00011 0.00003 0.00007 0.00002 0.00012 0.00012 -0.00009 0.00015 -0.00013 -0.00015 -0.00012 0.00006 0.00001 0.00000 0.00002 0.00002 0.00008 -0.00011 0.00003 0.00008 -0.00003 -0.00006 -0.00003 0.00003 0.00001 0.00006 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00008 0.00004 0.00004 -0.00006 -0.00001 0.00000 -0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00007 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00098 0.00101 0.00093 -0.00050 -0.00058 0.00020 0.00019 -0.00017 -0.00016 -0.00017 -0.00121 -0.00125 -0.00117 -0.00089 -0.00093 -0.00085 0.00064 0.00056 0.00056 0.00030 0.00022 0.00023 -0.00106 -0.00136 -0.00119 -0.00102 -0.00132 -0.00114 -0.00113 -0.00143 -0.00126 -0.00057 -0.00057 -0.00061 -0.00053 -0.00054 -0.00058 -0.00040 -0.00040 -0.00044 0.00076 0.00077 0.00104 0.00105 0.00086 0.00087 -0.00020 -0.00013 -0.00021 -0.00014 0.00009 0.00003 0.00010 0.00004 0.00017 0.00018 0.00009 0.00010 0.00085 0.00078 0.00085 0.00092 0.00084 0.00091 0.00089 0.00081 0.00089 0.00026 0.00030 0.00024 0.00024 0.00028 0.00021 0.00028 0.00032 0.00026 -0.00003 0.00002 0.00003 0.00008 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00006 -0.00006 2.86127 2.65910 2.64968 2.76577 2.79412 2.81781 1.94853 2.94108 2.91291 2.08751 2.87923 2.09081 2.08579 2.10796 2.08897 2.66289 2.66222 2.67490 2.91880 2.91431 2.11629 2.67400 2.06923 2.68244 2.08923 2.08816 2.08760 2.09270 2.08666 2.08895 2.67844 2.06994 2.06808 2.09365 2.09384 2.07848 1.84907 2.04024 2.02931 1.93122 1.92364 1.85706 1.87295 1.84173 1.97863 1.97381 1.92985 1.79316 1.94864 1.91429 1.93474 1.99334 1.88015 1.91908 1.98651 1.90383 1.89368 1.88910 1.86882 1.88984 2.29000 2.10272 1.98499 2.16996 2.12817 1.93283 1.89198 1.93337 1.93303 1.88459 1.88782 2.06624 2.11024 2.10670 2.04069 2.19302 2.04947 1.92559 1.91677 1.95624 1.89978 1.87659 1.88741 1.94359 1.93294 1.92041 1.88105 1.88986 1.89452 2.11228 2.09317 2.07773 2.10746 2.09578 2.07993 1.94435 1.94483 1.83314 1.91041 1.91509 1.91466 -0.28075 1.84255 -2.38216 0.16193 -2.99137 -3.13069 0.01316 1.06155 -1.07756 3.13372 2.99551 -1.15912 0.92645 -1.07604 1.05251 3.13808 -1.26432 2.89494 0.82624 2.80346 0.67954 -1.38916 0.28865 -1.78552 2.41497 -1.76589 2.44312 0.36043 2.30258 0.22841 -1.85428 3.04581 0.86297 -1.15927 -1.19210 2.90824 0.88600 1.04552 -1.13732 3.12363 -0.19872 2.98169 1.88516 -1.21762 -2.27044 0.90996 0.02895 -3.10124 3.13667 0.00647 3.09680 -0.04215 -0.00203 -3.14098 0.00924 -3.13442 3.13820 -0.00546 -3.12426 -1.03012 1.06824 -1.02465 1.06949 -3.11534 1.03936 3.13350 -1.05132 -1.05387 3.13639 1.04177 3.10552 1.01260 -1.08202 1.04347 -1.04945 3.13911 -0.00312 3.13898 3.13583 -0.00526 3.13956 0.00310 0.00023 -3.13622 0.00405 3.14055 -3.13805 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004802 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.810705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 16 4 8 11 16 6 9 22 5 6 17 7 18 19 20 21 8 10 11 12 13 23 14 24 15 25 26 27 28 29 30 15 31 32 33 34 35 1.514 1.4072 1.4021 1.4635 1.4786 1.4912 1.0311 1.5564 1.5415 1.1047 1.5237 1.1064 1.1037 1.1155 1.1054 1.4092 1.4088 1.4155 1.5446 1.5422 1.1199 1.415 1.095 1.4195 1.1056 1.105 1.1047 1.1074 1.1042 1.1054 1.4174 1.0954 1.0944 1.1079 1.108 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 11 6 6 9 1 1 1 5 5 6 4 4 4 7 7 18 3 3 3 4 4 20 5 5 8 1 1 7 3 3 3 12 12 13 7 7 14 2 2 8 9 9 9 25 25 26 9 9 9 28 28 29 10 10 15 11 11 14 2 2 2 33 33 34 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 16 9 22 22 5 6 17 6 17 17 7 18 19 18 19 19 4 20 21 20 21 21 8 10 10 7 11 11 12 13 23 13 23 23 14 24 24 8 15 15 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 14 32 32 33 34 35 34 35 35 105.9418 116.8942 116.2633 110.6448 110.2115 106.3988 107.3169 105.5296 113.3656 113.0867 110.5713 102.7337 111.6419 109.6862 110.8438 114.2172 107.7332 109.9618 113.8155 109.0807 108.4998 108.2363 107.0745 108.2755 131.2137 120.4751 113.7268 124.3313 121.9385 110.7443 108.4004 110.7729 110.7509 107.9823 108.1653 118.3863 120.9083 120.7052 116.9275 125.6486 117.4239 110.3314 109.8231 112.0843 108.851 107.5191 108.1373 111.3602 110.75 110.0273 107.7776 108.2837 108.5472 121.0261 119.9292 119.0448 120.7489 120.0795 119.1709 111.4038 111.4318 105.0305 109.4576 109.7263 109.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 8 8 4 4 16 16 11 11 11 9 9 9 22 22 22 6 6 6 22 22 22 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 18 18 19 19 5 5 10 10 5 5 8 8 1 1 7 7 3 3 3 13 13 13 23 23 23 3 3 3 12 12 12 23 23 23 7 7 24 24 2 2 8 8 10 10 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 4 4 4 8 8 11 11 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 17 7 11 8 15 33 34 35 4 20 21 4 20 21 12 13 23 12 13 23 7 18 19 7 18 19 7 18 19 3 20 21 3 20 21 3 20 21 8 10 8 10 8 10 1 11 1 11 14 24 14 24 2 15 2 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 14 32 14 32 11 32 11 -16.1421 105.5127 -136.5411 9.307 -171.3597 -179.387 0.7433 60.8325 -61.7304 179.5587 171.6996 -66.3411 53.1491 -61.6019 60.3575 179.8476 -72.4769 165.8362 47.3082 160.609 38.922 -79.606 16.5993 -102.2246 138.4358 -101.1199 140.0562 20.7166 131.9929 13.1689 -106.1706 174.5446 49.4771 -66.3865 -68.2717 166.6608 50.7972 59.9267 -65.1408 178.9957 -11.4293 170.7938 107.952 -69.8249 -130.1362 52.0869 1.6703 -177.6809 179.73 0.3788 177.4283 -2.4167 -0.1222 -179.9671 0.52 -179.5993 179.8007 -0.3186 -179.0559 -59.066 61.1567 -58.7607 61.2293 -178.548 59.5001 179.4901 -60.2873 -60.3976 179.6847 59.6753 177.9195 58.0018 -62.0076 59.7701 -60.1476 179.843 -0.1771 179.849 179.6682 -0.3057 179.8842 0.1781 0.0151 -179.691 0.2322 179.941 -179.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:12,13,16,14,10,15,5,6,9,7,4,11,8,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:35OONCCCC3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s1s7;s3;s7;s2s8;s9;s9;s10;s11s14;s2;s4;s5;s5;s6;s6;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868039 0.000000 3.699158 6.563629 0.000000 1.452204 4.244804 2.437111 0.000000 2.430360 4.718914 2.949523 1.536509 0.000000 2.418627 5.244970 1.448116 1.519864 2.542281 0.000000 2.305752 3.662766 4.324858 2.296460 1.479729 3.594365 0.000000 1.371336 2.388678 4.583094 2.225001 2.340964 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5.622202 1.797995 0.000000 4.908451 6.631941 2.793870 4.162915 4.347362 2.894244 4.789010 5.083891 2.211126 5.465482 5.990187 1.104714 3.515784 6.299240 6.534293 7.781151 4.965613 5.324812 3.666047 3.426444 2.185561 3.786596 2.533288 5.654871 1.782698 1.789250 0.000000 6.301996 8.932722 2.731693 5.021496 5.660662 4.043412 6.953797 7.202155 2.201985 8.062411 8.492056 3.512981 1.107408 9.225480 9.417665 10.337932 4.868100 6.036049 5.138012 4.225840 4.656925 2.359874 2.521184 8.167352 3.793414 3.817286 4.380855 0.000000 7.122537 9.530157 3.430741 5.902348 6.339704 4.676650 7.464664 7.812848 2.191857 8.391408 9.013407 2.779455 1.104215 9.509587 9.790412 10.858290 6.044433 6.887902 5.598016 4.944304 4.904425 3.572682 2.512884 8.409048 2.561737 3.134740 3.797953 1.786714 0.000000 6.430940 9.031051 2.704775 5.022245 5.162095 4.158050 6.446764 7.021567 2.183563 7.327954 8.333849 2.801373 1.105433 8.581403 9.026683 10.418424 5.097710 5.522567 4.360572 4.749371 4.498433 2.759641 3.094123 7.218203 3.152447 2.598699 3.822950 1.793441 1.793824 0.000000 5.293406 4.675256 7.450084 5.793687 4.830325 6.528836 3.422592 3.891623 8.341571 2.179184 3.449195 7.791092 9.564426 1.095369 2.171694 4.956284 6.648958 5.190934 5.182752 7.189825 5.927464 8.119634 8.816252 2.520692 8.680897 7.497793 7.030224 10.126294 10.313039 9.360268 0.000000 4.665322 2.791814 7.710241 5.744755 5.408739 6.444075 3.909626 3.423319 8.618126 3.447341 2.184009 8.296992 10.011555 2.172263 1.094389 2.584065 6.544792 5.912796 6.046381 6.737393 5.912986 8.313197 8.800667 4.350391 9.171057 8.324850 7.394387 10.429486 10.761312 10.065184 2.482585 0.000000 4.807883 2.133757 8.419049 6.230156 6.394315 7.006902 5.128005 4.085884 9.409853 5.203425 2.762407 9.415964 10.809093 4.229428 2.877777 1.107918 6.773011 6.807769 7.254425 6.963432 6.735604 8.831613 9.385341 6.230095 10.298633 9.634836 8.539136 11.018386 11.600882 11.023325 4.742473 2.381111 0.000000 4.822651 2.134182 8.013830 6.181119 6.425456 6.576939 5.141944 4.096698 8.763631 5.214964 2.769291 8.590637 10.254220 4.235443 2.881087 1.108021 6.919471 7.096603 7.093026 6.479781 6.085882 8.579937 8.641177 6.243266 9.351583 8.916556 7.608153 10.575117 10.917055 10.557815 4.744862 2.373079 1.809154 0.000000 4.734960 2.046123 8.204937 6.233829 6.797566 6.731364 5.741013 4.447536 9.054076 6.145911 3.320745 9.180332 10.485817 5.380244 3.968564 1.099888 6.730117 7.355069 7.618112 6.411297 6.509667 8.584944 8.818354 7.232284 9.973165 9.599521 8.289263 10.622315 11.202993 10.875889 6.053403 3.677788 1.805506 1.805311 0.000000 1.0321904 0.2343440 0.2161642 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 192 192 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8069 LenP2D= 26139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.681696715964 -710.777136139850 -0.095439423886 -710.964240396171 -0.187104256320 -710.970292128205 -0.006051732035 -710.989895975912 -0.019603847707 -710.990968686231 -0.001072710319 -710.990996532827 -0.000027846595 -710.991004255471 -0.000007722645 -710.990878546737 0.000125708734 -710.990878699389 -0.000000152653 -710.990878763398 -0.000000064009 -710.990878815107 -0.000000051709 -710.990878823285 -0.000000008178 -710.990878823569 -0.000000000284 -710.990878823605 -0.000000000036 -710.990878823629 -0.000000000024 -710.990878824 16 7.087268421933e+02 -3.859112653993e+03 1.338579905121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74034737e-02 1.37100848e-01 -1.69037431e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003121134 -0.023559538 0.001223287 0.015426677 -0.035420944 -0.005281895 -0.001317127 0.010617402 0.006164086 0.038726658 0.003216897 -0.006518741 0.002681465 -0.002177037 -0.004462321 -0.018840336 -0.007453413 -0.004418877 -0.009500073 0.013440139 0.001309125 -0.007069835 -0.002175432 0.002674344 0.011399634 0.009307740 0.004888103 -0.004506042 0.013116060 0.001923768 -0.022386179 0.009713282 0.003714461 0.006156225 -0.004620351 0.007498378 0.004087965 0.001724038 -0.000234501 -0.006794050 0.004417656 0.001767052 -0.009432973 0.024291625 0.003809466 -0.008753340 -0.014569928 0.000050173 -0.000239574 0.001304814 -0.008112080 0.004110269 0.003766316 -0.000496518 0.008527450 0.001159820 0.003285954 -0.001095446 -0.014388145 -0.002623872 0.002525418 0.003206528 0.004987155 0.000451122 0.004181349 -0.010271145 0.003685136 -0.015074584 -0.002278740 0.002594287 0.006812801 0.000033441 0.006242608 -0.001257756 0.001258775 -0.003179445 0.005790548 -0.000327680 -0.004521357 -0.003657902 0.002183416 0.000610534 0.001176993 -0.007761833 0.005568265 -0.002951947 0.001583669 -0.002497627 0.005047665 0.002385794 -0.004752277 0.003659894 0.000724506 -0.003528165 -0.005786407 -0.000246055 -0.006266479 0.006656784 -0.002810156 -0.005090257 0.005877746 0.005399218 0.003855732 -0.005392712 -0.001019758 0.038726658 0.008868312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.013053582331 -711.013087667108 -0.000034084777 -711.013159087930 -0.000071420822 -711.013157349410 0.000001738520 -711.013159967408 -0.000002617998 -711.013159965356 0.000000002052 -711.013160033057 -0.000000067701 -711.013160035092 -0.000000002035 -711.013160035217 -0.000000000125 -711.013160035237 -0.000000000020 -711.013160035 10 7.074441417593e+02 -3.836198387723e+03 1.328033122579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784633 -18.777479 -13.980427 -9.956784 -9.954039 -9.945427 -9.944744 -9.928989 -9.916314 -9.904381 -9.899947 -9.899320 -9.896024 -9.894641 -9.885300 -9.878797 -0.966110 -0.952567 -0.823360 -0.766445 -0.720246 -0.694009 -0.673614 -0.658715 -0.625958 -0.618106 -0.597625 -0.542202 -0.530384 -0.522121 -0.513320 -0.463728 -0.442276 -0.437646 -0.426793 -0.423298 -0.410770 -0.405693 -0.398854 -0.390978 -0.381143 -0.356797 -0.352592 -0.347022 -0.340554 -0.333321 -0.331911 -0.328908 -0.315339 -0.311078 -0.309347 -0.297203 -0.287442 -0.280030 -0.270825 -0.269165 -0.261765 -0.195867 -0.171332 -0.167681 -0.021624 -0.014386 0.037813 0.054518 0.077058 0.092401 0.096260 0.098877 0.105998 0.110495 0.113165 0.114533 0.120566 0.130663 0.142120 0.151347 0.156187 0.159084 0.164341 0.168796 0.170983 0.174114 0.174822 0.180461 0.189127 0.193169 0.198164 0.201594 0.207707 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85924 0.95203 0.92126 0.99211 1.19054 1.21834 0.21571 0.38680 0.39059 1.13234 0.85935 0.94711 0.90105 1.08732 1.07379 1.26544 0.25880 0.28398 0.44087 1.15938 0.83099 0.83180 0.78266 0.90310 1.19344 0.94082 0.08929 0.45385 0.13096 1.17453 0.81389 0.74794 0.58610 0.74135 0.82806 0.94650 0.02959 0.04404 0.17584 1.17424 0.81416 0.72297 0.66472 0.89504 0.87926 0.91323 0.13288 0.13704 0.21197 1.17432 0.81420 0.73350 0.62890 0.80341 0.90072 0.93222 0.03795 0.19288 0.18865 1.17435 0.81399 0.75258 0.38812 0.87183 0.88833 0.84436 -0.01357 -0.10658 0.12358 1.17437 0.81381 0.76685 0.34575 0.86986 0.88304 0.81030 0.01556 0.09506 0.15500 1.17441 0.81422 0.73496 0.53000 0.82407 0.90545 0.83778 0.00228 0.14572 0.04984 1.17435 0.81412 0.74652 0.55208 0.88595 0.91074 0.82744 0.11838 0.20329 0.19303 1.17439 0.81394 0.76928 0.32056 0.90613 0.77877 0.86779 -0.00513 0.01761 0.13832 1.17427 0.81432 0.72796 0.67335 0.91726 0.91664 0.86982 0.21938 0.22329 0.13579 1.17426 0.81430 0.72523 0.69706 0.87836 0.91857 0.90921 0.16010 0.21957 0.21789 1.17439 0.81416 0.75044 0.52921 0.88928 0.88969 0.83027 0.06614 0.07735 0.21618 1.17432 0.81413 0.74577 0.53258 0.90443 0.89270 0.83608 0.17819 0.05850 0.21691 1.17435 0.81431 0.74819 0.68548 0.75037 0.94012 0.94448 0.08394 0.20964 0.18499 0.51941 0.25402 0.51147 0.25510 0.50606 0.22915 0.51215 0.26368 0.51525 0.26304 0.50749 0.24571 0.51535 0.29996 0.51585 0.24521 0.50996 0.28387 0.50829 0.27162 0.51286 0.26966 0.51122 0.28246 0.51017 0.27447 0.50819 0.26661 0.51631 0.26429 0.51574 0.24512 0.51165 0.26921 0.51179 0.27040 0.51316 0.24243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.259045 -0.250042 -0.316292 -0.087843 -0.545513 -0.406757 0.263012 0.070398 -0.018758 -0.425899 0.218352 -0.672086 -0.714546 -0.237109 -0.353625 -0.535861 0.226566 0.233432 0.264789 0.224177 0.221706 0.246801 0.184693 0.238943 0.206164 0.220091 0.217481 0.206318 0.215361 0.225191 0.219401 0.239139 0.219140 0.217814 0.244408 0.00000 2.54147092e-01 2.93167357e-02 2.82335980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6460 0.0745 0.7176 0.9684 -76.6548 -94.8191 -96.4311 2.2061 -7.2364 -1.8205 12.6469 -5.5174 -7.1295 2.2061 -7.2364 -1.8205 -92.4476 1.0522 3.7591 -29.4172 -46.3790 17.4215 -1.7049 3.6043 12.9763 0.2040 -5065.8787 -900.5559 -591.7435 59.9555 -43.8179 -4.3371 -51.6118 -21.2502 -82.1294 -1021.3272 -991.7461 -255.0356 -8.0151 -16.2280 -32.9665 0 -711.01316 9.371E-9 1.435E-5 9.4026327,-4.1020587,-5.300574,1.6401597,-5.3800767,-1.353492 C01 [X(C13H19N1O2)] 0.2541471 0.0293167 0.282336 @ -0.000068725 -0.000010824 0.000016473 0.000015198 -0.000018429 -0.000009010 0.000006333 -0.000019571 -0.000005126 0.000051146 0.000046557 -0.000000310 -0.000032401 -0.000009650 -0.000008576 0.000000529 -0.000000245 0.000015000 0.000008938 -0.000021317 0.000007432 0.000044395 -0.000017414 -0.000028367 -0.000007009 0.000025124 -0.000012679 -0.000015998 0.000000809 -0.000005909 -0.000002474 0.000036867 0.000016299 -0.000019016 -0.000006981 0.000009626 0.000001690 0.000002105 0.000005525 0.000009873 -0.000001218 -0.000000214 0.000001686 -0.000008103 -0.000007780 -0.000018872 -0.000018948 -0.000001280 -0.000003263 0.000001202 0.000007100 0.000002946 0.000006476 0.000008833 0.000005228 -0.000001965 0.000007504 -0.000002037 0.000005807 -0.000001797 0.000006075 0.000003327 -0.000001405 -0.000000048 0.000006046 0.000010827 -0.000003128 0.000006342 -0.000001134 -0.000003141 -0.000005490 0.000002362 0.000001863 0.000008918 -0.000005146 0.000000457 0.000005594 0.000003461 0.000003699 -0.000005106 -0.000004312 0.000000070 0.000008386 0.000002010 0.000000306 0.000006909 -0.000000312 0.000004405 0.000001172 -0.000001782 -0.000002600 -0.000006090 -0.000002064 0.000004537 -0.000004792 -0.000003096 0.000005156 -0.000007552 -0.000002154 0.000003262 -0.000006277 -0.000007169 0.000000919 -0.000001669 -0.000002833 202.1445999999999 AuxInfo=1/0/N:12,13,16,14,10,15,5,6,9,7,4,11,8,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:35OONCCCC3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s1s7;s3;s7;s2s8;s9;s9;s10;s11s14;s2;s4;s5;s5;s6;s6;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000036791 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:12,13,16,14,10,15,5,6,9,7,4,11,8,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:35OONCCCC3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s1s7;s3;s7;s2s8;s9;s9;s10;s11s14;s2;s4;s5;s5;s6;s6;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20377.inp" -scrdir="/scratch/" chk=000036791-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000038 0.055125 0.016676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.542931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.7079698403 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:12,13,16,14,10,15,5,6,9,7,4,11,8,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:35OONCCCC3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s1s7;s3;s7;s2s8;s9;s9;s10;s11s14;s2;s4;s5;s5;s6;s6;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845458 0.000000 3.775465 6.383441 0.000000 1.513964 4.308183 2.473583 0.000000 2.458628 4.757772 3.097876 1.556373 0.000000 2.461196 4.939192 1.478607 1.541464 2.588697 0.000000 2.358344 3.714786 4.260374 2.406080 1.523657 3.360074 0.000000 1.407207 2.401466 4.511857 2.332944 2.377786 3.260032 1.409164 0.000000 4.981931 7.344816 1.491176 3.849978 4.407199 2.522138 5.412543 5.649181 0.000000 3.673897 4.271357 5.408452 3.796774 2.671093 4.616449 1.408785 2.446237 6.425997 0.000000 2.496109 1.402109 5.809245 3.704245 3.735815 4.470332 2.469755 1.415479 6.829273 2.872490 0.000000 5.433011 7.462469 2.498168 4.430437 4.600078 3.152930 5.335473 5.746695 1.544556 6.070054 6.796070 0.000000 6.213859 8.747115 2.460429 4.921311 5.364009 3.819814 6.572907 6.938081 1.542176 7.562757 8.199298 2.540051 0.000000 4.198205 3.785124 6.517556 4.748570 3.903091 5.524574 2.425381 2.796358 7.472954 1.415039 2.466018 7.055443 8.724138 0.000000 3.749983 2.510145 6.689376 4.715686 4.315575 5.468801 2.815458 2.422683 7.651382 2.465518 1.419502 7.378732 9.007314 1.417367 0.000000 4.308433 1.463540 7.792118 5.761680 6.106324 6.339318 4.911306 3.729408 8.679584 5.162792 2.442196 8.688082 10.120014 4.312295 2.895458 0.000000 2.099508 4.907775 2.736220 1.104674 2.234043 2.189306 3.266447 3.142900 4.183535 4.640136 4.460531 5.054351 5.001101 5.606556 5.537211 6.364144 0.000000 3.085540 5.346527 3.734578 2.217347 1.106421 3.453411 2.178392 3.046074 5.121861 3.087648 4.333698 5.441160 5.854152 4.339773 4.839168 6.666978 2.409061 0.000000 3.316152 5.584431 2.688306 2.190402 1.103727 2.603958 2.217973 3.223093 3.801491 3.043373 4.521556 3.793251 4.677961 4.368787 4.963229 6.904359 2.876951 1.785020 0.000000 2.593285 4.834592 2.182342 2.170629 3.523500 1.115494 4.119853 3.655012 2.904597 5.414837 4.687185 3.728105 4.182587 6.150205 5.851776 6.196819 2.546268 4.326245 3.693605 0.000000 2.728012 4.725298 2.115875 2.159769 2.742375 1.105442 3.122873 3.098825 2.730023 4.176694 4.146684 2.786942 4.194817 4.985968 4.977527 6.026135 3.085692 3.788184 2.591920 1.786182 0.000000 4.045899 6.798247 1.031142 2.703666 3.483486 2.079576 4.790301 4.973228 2.085500 6.018744 6.311429 3.375374 2.514551 7.154785 7.281845 8.242394 2.530537 3.871579 3.244853 2.500885 2.982308 0.000000 5.096884 7.277750 2.159242 4.202012 5.046283 2.727049 5.912529 5.895264 1.119895 6.993469 6.964510 2.169756 2.170100 7.906860 7.898336 8.565061 4.506949 5.824505 4.605609 2.666311 2.939773 2.589482 0.000000 4.541866 5.366088 5.650569 4.364518 2.982626 5.118634 2.183677 3.442934 6.607593 1.094989 3.967471 6.139073 7.601577 2.187168 3.458911 6.235225 5.150077 3.219429 3.060761 6.042245 4.682078 6.264342 7.312447 0.000000 6.442218 8.350204 3.456375 5.493875 5.703944 4.140371 6.392952 6.765009 2.189655 7.066076 7.743863 1.105579 2.780262 7.993438 8.301385 9.519699 6.086519 6.540359 4.880347 4.554838 3.755869 4.226229 2.502293 7.107474 0.000000 5.668898 7.769596 2.743157 4.537715 4.350006 3.545244 5.153568 5.824730 2.182713 5.740640 6.930026 1.104998 2.792287 6.840332 7.367486 9.006392 5.158300 5.079533 3.374698 4.349570 3.194944 3.581625 3.091929 5.622201 1.797995 0.000000 4.908451 6.631942 2.793870 4.162915 4.347362 2.894244 4.789010 5.083892 2.211126 5.465482 5.990187 1.104715 3.515785 6.299240 6.534293 7.781151 4.965614 5.324812 3.666047 3.426445 2.185561 3.786596 2.533289 5.654871 1.782698 1.789249 0.000000 6.301996 8.932723 2.731694 5.021496 5.660662 4.043411 6.953797 7.202156 2.201985 8.062411 8.492057 3.512981 1.107407 9.225480 9.417666 10.337932 4.868100 6.036049 5.138012 4.225840 4.656924 2.359873 2.521184 8.167352 3.793413 3.817286 4.380855 0.000000 7.122536 9.530157 3.430741 5.902348 6.339704 4.676649 7.464664 7.812847 2.191856 8.391407 9.013407 2.779454 1.104214 9.509586 9.790411 10.858290 6.044433 6.887902 5.598016 4.944303 4.904424 3.572681 2.512884 8.409047 2.561736 3.134740 3.797952 1.786714 0.000000 6.430939 9.031051 2.704775 5.022244 5.162095 4.158049 6.446764 7.021567 2.183562 7.327954 8.333848 2.801372 1.105433 8.581402 9.026683 10.418423 5.097710 5.522567 4.360572 4.749371 4.498432 2.759640 3.094122 7.218203 3.152447 2.598699 3.822950 1.793441 1.793823 0.000000 5.293406 4.675256 7.450084 5.793687 4.830325 6.528836 3.422592 3.891623 8.341571 2.179184 3.449194 7.791092 9.564427 1.095370 2.171694 4.956284 6.648958 5.190934 5.182752 7.189826 5.927464 8.119634 8.816253 2.520692 8.680897 7.497792 7.030224 10.126294 10.313038 9.360268 0.000000 4.665322 2.791814 7.710240 5.744756 5.408739 6.444075 3.909626 3.423318 8.618126 3.447341 2.184009 8.296993 10.011555 2.172263 1.094389 2.584065 6.544792 5.912796 6.046381 6.737394 5.912986 8.313197 8.800667 4.350391 9.171056 8.324850 7.394387 10.429486 10.761312 10.065184 2.482584 0.000000 4.807883 2.133756 8.419048 6.230156 6.394316 7.006903 5.128005 4.085883 9.409853 5.203425 2.762407 9.415965 10.809093 4.229428 2.877777 1.107918 6.773011 6.807769 7.254425 6.963433 6.735605 8.831614 9.385341 6.230095 10.298633 9.634835 8.539136 11.018386 11.600882 11.023324 4.742473 2.381111 0.000000 4.822651 2.134182 8.013829 6.181119 6.425456 6.576939 5.141943 4.096698 8.763631 5.214963 2.769291 8.590637 10.254220 4.235443 2.881086 1.108022 6.919471 7.096603 7.093026 6.479781 6.085882 8.579937 8.641176 6.243266 9.351582 8.916556 7.608153 10.575117 10.917054 10.557815 4.744862 2.373080 1.809155 0.000000 4.734961 2.046123 8.204936 6.233830 6.797566 6.731364 5.741013 4.447535 9.054076 6.145910 3.320746 9.180332 10.485817 5.380244 3.968563 1.099888 6.730117 7.355069 7.618112 6.411297 6.509667 8.584944 8.818354 7.232284 9.973165 9.599521 8.289263 10.622315 11.202993 10.875889 6.053402 3.677788 1.805505 1.805311 0.000000 C13H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:12,13,16,14,10,15,5,6,9,7,4,11,8,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:35OONCCCC3C3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s1s7;s3;s7;s2s8;s9;s9;s10;s11s14;s2;s4;s5;s5;s6;s6;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0321905 0.2343440 0.2161642 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8069 LenP2D= 26139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.729668478723 -710.812405714311 -0.082737235589 -710.982092485572 -0.169686771261 -710.989114137194 -0.007021651621 -711.011666222948 -0.022552085754 -711.013012700729 -0.001346477781 -711.013062080218 -0.000049379489 -711.013074450031 -0.000012369813 -711.013132335296 -0.000057885264 -711.013132325815 0.000000009480 -711.013132623390 -0.000000297575 -711.013132696629 -0.000000073238 -711.013132704837 -0.000000008208 -711.013132705092 -0.000000000255 -711.013132705082 0.000000000010 -711.013132705106 -0.000000000024 -711.013132705 16 7.074442582479e+02 -3.836198439535e+03 1.328033078742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025026. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.88D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.18D+02 2.39D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 5.71D-01 6.75D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.85D-04 1.05D-03. 57 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.27D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.05D-12 7.82D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 6.06D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.843 3.852 155.144 -21.163 3.460 113.984 289.480 8.906 310.683 -51.469 15.412 190.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2075.600S Thu May 4 21:09:03 2017 -18.78464 -18.77748 -13.98043 -9.95679 -9.95404 -9.94543 -9.94475 -9.92898 -9.91631 -9.90438 -9.89994 -9.89932 -9.89602 -9.89464 -9.88530 -9.87879 -0.96611 -0.95257 -0.82336 -0.76645 -0.72024 -0.69401 -0.67362 -0.65872 -0.62596 -0.61810 -0.59763 -0.54220 -0.53038 -0.52212 -0.51332 -0.46373 -0.44228 -0.43765 -0.42679 -0.42330 -0.41077 -0.40570 -0.39885 -0.39098 -0.38114 -0.35680 -0.35259 -0.34702 -0.34055 -0.33332 -0.33191 -0.32891 -0.31534 -0.31108 -0.30935 -0.29720 -0.28744 -0.28003 -0.27083 -0.26917 -0.26177 -0.19587 -0.17133 -0.16769 -0.02163 -0.01439 0.03781 0.05452 0.07706 0.09241 0.09625 0.09888 0.10600 0.11050 0.11317 0.11453 0.12057 0.13067 0.14212 0.15135 0.15619 0.15909 0.16434 0.16880 0.17099 0.17412 0.17482 0.18046 0.18912 0.19317 0.19816 0.20160 0.20770 0.21289 0.22006 0.23170 0.23805 0.24308 0.25381 0.25851 0.27271 0.28072 0.28331 0.29148 0.29736 0.30305 0.30827 0.31997 0.32853 0.33249 0.33717 0.34507 0.35315 0.36134 0.36306 0.36857 0.37127 0.38540 0.38961 0.39656 0.40880 0.41448 0.41631 0.42214 0.43043 0.43431 0.44296 0.46163 0.46935 0.47909 0.49321 0.52489 0.53490 0.54681 0.54934 0.57740 0.60263 0.62005 0.63226 0.63681 0.66246 0.70376 0.72626 0.73303 0.76951 0.78238 0.79110 0.80367 0.84602 0.86140 0.87268 0.88995 0.92561 0.92964 0.95130 0.95943 0.97037 0.98067 1.00553 1.01240 1.02052 1.04097 1.04885 1.05194 1.06140 1.07078 1.08034 1.09449 1.11211 1.11394 1.13914 1.15308 1.16624 1.18128 1.18513 1.23167 1.23908 1.26416 1.30281 1.33626 1.34722 1.43127 1.44694 1.54895 1.78450 1.82313 22.29558 22.48978 22.51915 22.53995 22.55995 22.59978 22.62746 22.63803 22.64592 22.65397 22.69338 22.70699 22.79673 31.51330 41.56462 41.58396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.259004 -0.250029 -0.316350 -0.087930 -0.545429 -0.406736 0.263187 0.070281 -0.018574 -0.425989 0.218223 -0.672087 -0.714596 -0.237041 -0.353506 -0.535833 0.226568 0.233395 0.264774 0.224163 0.221700 0.246795 0.184652 0.238960 0.206158 0.220091 0.217459 0.206314 0.215372 0.225195 0.219373 0.239094 0.219138 0.217807 0.244403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.259004 -0.250029 -0.069555 0.138638 -0.047260 0.039127 0.263187 0.070281 0.166078 -0.187028 0.218223 -0.028379 -0.067714 -0.017668 -0.114412 0.145515 0.00000 2.54991804e-01 1.11189784e-01 2.60148903e-01 1.95842725e+02 3.85194294e+00 1.55144113e+02 -2.11625780e+01 3.46032220e+00 1.13983671e+02 -13.3290 -5.4651 -0.0005 0.0002 0.0004 2.6408 15.3069 27.8696 42.7037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8472 27.8667 42.6510 78.2747 97.8280 118.9696 153.0339 182.5310 191.5142 203.4961 234.1843 238.9553 264.4170 281.5406 307.1706 337.7284 374.4445 408.8700 455.2965 465.9723 483.8462 505.2356 527.7292 547.5054 597.6051 645.3961 673.9826 714.5985 734.8248 757.6592 803.3428 819.0413 856.3619 861.8286 899.9337 903.9971 914.1820 928.7838 939.8895 947.6929 963.0228 1050.0233 1056.9581 1063.9118 1074.7430 1091.3316 1110.8297 1120.7478 1145.2992 1147.6589 1153.2276 1175.7566 1187.5228 1197.7315 1209.2615 1237.7657 1257.6250 1275.0396 1284.9773 1310.5284 1331.5164 1338.5887 1364.0174 1377.0511 1388.6368 1405.4089 1433.2964 1443.2654 1450.1124 1464.8524 1466.0703 1466.6357 1469.4968 1470.9334 1476.7697 1479.6814 1482.4983 1492.4089 1596.6768 1624.1752 2855.1458 2905.8103 2955.3171 2973.4267 2982.0483 2994.2990 3028.7103 3041.2065 3047.4330 3063.4455 3065.6507 3077.4217 3084.3319 3091.1441 3123.4804 3131.6633 3150.0961 3166.7730 3409.8313 3.1507 3.3027 3.4235 2.9930 3.4214 2.4328 2.8653 3.9578 1.5266 1.4689 1.2175 1.8110 2.4160 2.6856 3.6802 3.3856 2.3173 2.4588 3.4958 3.1026 3.0688 3.9332 3.9671 4.0944 5.6299 3.9529 1.5713 2.9974 6.5369 1.5091 3.9174 3.2112 1.5878 2.0875 2.7537 2.8828 1.1990 2.7385 1.3164 1.4394 2.1327 4.3044 1.8644 2.1176 2.1845 2.2808 1.2606 1.4066 2.3440 2.0095 1.4011 2.0117 1.4207 1.8710 1.3780 1.4301 1.7960 1.5834 2.0745 1.3542 1.4489 1.3613 1.3567 1.3269 1.2160 7.2948 1.2263 2.7185 1.1421 1.1184 1.0592 1.2318 1.1321 1.1405 1.1091 1.6741 1.0786 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